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Showing structure for BMDB0062244 (Leucyl-Aspartate)
3328705 -OEChem-09042101443D 35 34 0 1 0 0 0 0 0999 V2000 0.3671 -1.6497 1.3691 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4411 -2.1310 -0.6822 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9330 -1.0948 0.6726 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4545 3.3690 -0.9984 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4964 2.5201 0.8765 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5479 -0.3989 -0.3597 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7202 -2.8253 -0.9122 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9470 -0.8919 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9751 0.6192 0.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6450 -1.3826 -0.6670 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4318 -1.1810 0.2341 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7445 1.4186 -0.9837 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2878 1.0577 0.9525 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7798 -0.0412 0.3056 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3112 1.3013 -0.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8341 -1.1218 0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3206 2.4324 -0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1160 -1.4384 0.9247 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7946 -1.1366 -0.6682 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1655 0.8545 1.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5016 -0.8959 -1.6363 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8693 2.4911 -0.7968 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7304 1.2868 -1.3708 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4548 1.1316 -1.7665 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1396 0.8740 0.2891 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2679 2.1257 1.1937 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4588 0.5069 1.8833 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5679 0.0191 1.3803 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4362 -0.1160 -1.3289 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5246 -3.0295 -1.5042 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8993 -3.1261 -1.4368 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2354 1.5791 0.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5457 1.2137 -1.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1357 -2.8169 -0.7777 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8156 4.1052 -0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 16 1 0 0 0 0 2 34 1 0 0 0 0 3 16 2 0 0 0 0 4 17 1 0 0 0 0 4 35 1 0 0 0 0 5 17 2 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 6 29 1 0 0 0 0 7 10 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 20 1 0 0 0 0 10 11 1 0 0 0 0 10 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 28 1 0 0 0 0 15 17 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 3328705 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 80 177 78 130 115 141 83 3 79 48 88 164 93 31 126 64 104 178 175 75 66 145 165 139 168 160 40 144 33 76 161 134 27 116 153 62 136 118 37 140 24 34 49 133 68 82 162 87 123 10 90 50 95 180 157 11 129 4 55 57 120 91 72 30 19 179 176 41 142 69 159 166 112 85 154 121 54 138 61 172 125 149 29 167 169 155 21 38 89 84 42 45 14 152 135 70 117 65 113 8 158 67 103 1 81 110 107 28 51 12 17 59 97 181 58 46 39 170 108 43 98 16 13 150 131 114 53 102 128 44 151 163 86 56 52 99 15 22 147 92 143 36 60 101 109 25 5 35 106 171 23 137 74 47 77 73 124 63 146 105 20 7 174 6 26 71 32 94 173 119 18 156 96 148 132 127 9 122 100 111 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 -0.57 10 0.33 11 0.57 14 0.36 15 0.06 16 0.66 17 0.66 2 -0.65 29 0.37 3 -0.57 30 0.36 31 0.36 34 0.5 35 0.5 4 -0.65 5 -0.57 6 -0.73 7 -0.99 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 cation 1 7 donor 3 2 3 16 anion 3 4 5 17 anion 3 9 12 13 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 2 > <PUBCHEM_CONFORMER_ID> 0032CAC100000002 > <PUBCHEM_MMFF94_ENERGY> 20.9268 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.94 > <PUBCHEM_SHAPE_FINGERPRINT> 10608611 8 18268427941023494790 11132069 177 18341612671713059930 11715629 250 18342457023913733766 12892183 10 18189591931468861434 14614273 12 18341610403965176224 14648413 74 17981888545009744430 14787075 74 17680433539373128499 15375462 6 18342179938119559574 17492 54 17902509629264480348 192875 21 17968089871876374676 19973954 147 18267872679019289878 20510252 161 18410292510311968856 21524375 3 17395864163564228605 21618674 68 18412549807662836783 22802520 49 18056484945666021318 23402539 116 18267573775144692622 23557571 272 18272658951903383414 23558518 356 18261681354654786019 23559900 14 18124871266031447630 2748010 2 18194689159172931284 34934 24 18411694405281638199 3524813 1 17986663969186393384 44154327 71 18193004930892721708 537710 114 18263371458809258029 589210 1 18267870471295388430 6049 1 18127142882934831262 74978 22 17905327325379372330 7832392 63 17976261235961320438 8050 44 18267858385505713960 81228 2 18190197718982993745 9925002 15 17052446459424397510 > <PUBCHEM_SHAPE_MULTIPOLES> 310.54 6.14 3.32 1.01 1.96 1.44 0.04 0.05 0.88 -1.1 -0.71 0.34 0.03 0.56 > <PUBCHEM_SHAPE_SELFOVERLAP> 601.484 > <PUBCHEM_SHAPE_VOLUME> 187.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0062244 (Leucyl-Aspartate)
